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It is highly desirable to combine the full spin polarization of carriers withmodern semiconductor technology for spintronic applications. For this purpose,one needs good crystalline ferromagnetic (or ferrimagnetic) semiconductors withhigh Curie temperatures. Rutile CrO$_2$ is a half-metallic spintronic materialwith Curie temperature 394 K and can have nearly-full spin polarization at roomtemperature. Here, we find through first-principles investigation that when abiaxial compressive stress is applied on rutile CrO$_2$, the density of statesat the Fermi level decreases with the in-plane compressive strain, there is astructural phase transition to an orthorhombic phase at the strain of -5.6\%,and then appears an electronic phase transition to a semiconductor phase at-6.1\%. Further analysis shows that this structural transition, accompanyingthe tetragonal symmetry breaking, is induced by the stress-driven distortionand rotation of the oxygen octahedron of Cr, and the half-metal-semiconductortransition originates from the enhancement of the crystal field splitting dueto the structural change. Importantly, our systematic total-energy comparisonindicates the ferromagnetic Curie temperature remains almost independent of thestrain, near 400 K. This biaxial stress can be realized by applying biaxialpressure or growing the CrO$_2$ epitaxially on appropriate substrates. Theseresults should be useful for realizing full (100\%) spin polarization ofcontrollable carriers as one uses in modern semiconductor technology.

Biaxial-stress driven tetragonal symmetry breaking in and high-temperature ferromagnetic semiconductor from half-metallic CrO2